244 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.677000 0.000000 0.000000 }, { 0.000000 13.042000 0.000000 }, { 0.000000 0.000000 28.201000 }] Cu 8.236729 12.434764 13.007147 0.777562 Cu 8.236729 7.128236 1.093353 0.777606 Cu 4.778771 0.607236 27.107647 0.777560 Cu 4.778771 5.913764 15.193853 0.777577 Cu 0.440271 0.607236 15.193853 0.777572 Cu 0.440271 5.913764 27.107647 0.777606 Cu 3.898229 12.434764 1.093353 0.777546 Cu 3.898229 7.128236 13.007147 0.777592 H 1.055123 9.559786 16.647050 0.127225 H 1.881174 9.251995 15.355445 0.143129 H 7.929043 8.378181 15.843322 0.099642 H 8.626673 8.189072 14.450192 0.102109 H 0.142303 6.201471 15.719237 0.148805 H 0.866832 6.987904 16.867018 0.127726 H 6.810577 9.820626 12.078488 0.096579 H 5.365857 9.031585 10.487952 0.131511 H 5.623564 12.576401 8.652067 0.126959 H 7.061343 0.211280 10.287725 0.093062 H 3.882957 9.497184 8.564644 0.111177 H 3.840440 10.956584 7.986523 0.115069 H 5.826605 9.049844 7.326620 0.096718 H 1.055123 10.003214 25.654450 0.127228 H 1.881174 10.311005 26.946056 0.143129 H 7.929043 11.184819 26.458178 0.099643 H 8.626673 11.373928 27.851308 0.102108 H 0.142303 0.319529 26.582263 0.148805 H 0.866832 12.575096 25.434482 0.127729 H 6.810577 9.742374 2.022012 0.096578 H 5.365857 10.531415 3.612548 0.131512 H 5.623564 6.986599 5.448433 0.126961 H 7.061343 6.309720 3.812775 0.093064 H 3.882957 10.065816 5.535856 0.111176 H 3.840440 8.606416 6.113977 0.115070 H 5.826605 10.513156 6.773880 0.096717 H 3.283377 3.482214 2.546550 0.127228 H 2.457326 3.790005 1.254945 0.143129 H 5.086457 4.663819 1.742822 0.099643 H 4.388827 4.852928 0.349692 0.102108 H 4.196197 6.840529 1.618737 0.148805 H 3.471668 6.054096 2.766518 0.127729 H 6.204923 3.221374 26.178988 0.096578 H 7.649643 4.010415 24.588452 0.131512 H 7.391936 0.465599 22.752567 0.126961 H 5.954157 12.830720 24.388225 0.093063 H 0.455542 3.544816 22.665144 0.111176 H 0.498060 2.085416 22.087023 0.115070 H 7.188894 3.992156 21.427120 0.096717 H 3.283377 3.038786 11.553950 0.127225 H 2.457326 2.730995 12.845556 0.143129 H 5.086457 1.857181 12.357678 0.099642 H 4.388827 1.668072 13.750808 0.102109 H 4.196197 12.722471 12.481763 0.148804 H 3.471668 0.466904 11.333982 0.127726 H 6.204923 3.299626 16.122512 0.096579 H 7.649643 2.510585 17.713048 0.131511 H 7.391936 6.055401 19.548933 0.126959 H 5.954157 6.732280 17.913275 0.093062 H 0.455542 2.976184 19.636356 0.111177 H 0.498060 4.435584 20.214477 0.115069 H 7.188894 2.528844 20.874380 0.096718 H 7.621877 3.482214 11.553950 0.127225 H 6.795826 3.790005 12.845556 0.143129 H 0.747957 4.663819 12.357678 0.099642 H 0.050327 4.852928 13.750808 0.102108 H 8.534697 6.840529 12.481763 0.148804 H 7.810168 6.054096 11.333982 0.127726 H 1.866423 3.221374 16.122512 0.096579 H 3.311143 4.010415 17.713048 0.131511 H 3.053436 0.465599 19.548933 0.126959 H 1.615657 12.830720 17.913275 0.093062 H 4.794042 3.544816 19.636356 0.111177 H 4.836560 2.085416 20.214477 0.115069 H 2.850395 3.992156 20.874380 0.096718 H 7.621877 3.038786 2.546550 0.127228 H 6.795826 2.730995 1.254945 0.143128 H 0.747957 1.857181 1.742822 0.099643 H 0.050327 1.668072 0.349692 0.102108 H 8.534697 12.722471 1.618737 0.148805 H 7.810168 0.466904 2.766518 0.127729 H 1.866423 3.299626 26.178988 0.096578 H 3.311143 2.510585 24.588452 0.131511 H 3.053436 6.055401 22.752567 0.126960 H 1.615657 6.732280 24.388225 0.093064 H 4.794042 2.976184 22.665144 0.111176 H 4.836560 4.435584 22.087023 0.115070 H 2.850395 2.528844 21.427120 0.096717 H 5.393623 9.559786 25.654450 0.127228 H 6.219674 9.251995 26.946056 0.143129 H 3.590543 8.378181 26.458178 0.099643 H 4.288173 8.189072 27.851308 0.102108 H 4.480803 6.201471 26.582263 0.148805 H 5.205332 6.987904 25.434482 0.127729 H 2.472077 9.820626 2.022012 0.096578 H 1.027357 9.031585 3.612548 0.131512 H 1.285064 12.576401 5.448433 0.126961 H 2.722843 0.211280 3.812775 0.093063 H 8.221457 9.497184 5.535856 0.111176 H 8.178940 10.956584 6.113977 0.115070 H 1.488106 9.049844 6.773880 0.096717 H 5.393623 10.003214 16.647050 0.127225 H 6.219674 10.311005 15.355445 0.143128 H 3.590543 11.184819 15.843322 0.099642 H 4.288173 11.373928 14.450192 0.102108 H 4.480803 0.319529 15.719237 0.148805 H 5.205332 12.575096 16.867018 0.127726 H 2.472077 9.742374 12.078488 0.096578 H 1.027357 10.531415 10.487952 0.131511 H 1.285064 6.986599 8.652067 0.126959 H 2.722843 6.309720 10.287725 0.093063 H 8.221457 10.065816 8.564644 0.111177 H 8.178940 8.606416 7.986523 0.115069 H 1.488106 10.513156 7.326620 0.096718 C 0.537974 10.762258 15.083023 0.663632 C 0.990046 9.447625 15.685960 -0.337216 C 0.108463 8.252978 15.406206 -0.127368 C 0.747090 6.937040 15.904518 -0.340248 C 2.077274 6.656637 15.256741 0.664082 C 6.572827 10.382736 11.376283 0.112876 C 5.698186 9.897574 10.421962 -0.203233 C 5.326810 10.706178 9.376833 0.180602 C 5.853504 11.993423 9.339325 -0.232180 C 6.717733 12.389900 10.330026 0.085969 C 4.431344 10.234057 8.253305 -0.252732 C 0.537974 8.800742 27.218477 0.663635 C 0.990046 10.115375 26.615540 -0.337215 C 0.108463 11.310022 26.895294 -0.127368 C 0.747090 12.625960 26.396982 -0.340246 C 2.077274 12.906363 27.044759 0.664081 C 6.572827 9.180264 2.724217 0.112871 C 5.698186 9.665426 3.678538 -0.203234 C 5.326810 8.856822 4.723668 0.180608 C 5.853504 7.569577 4.761175 -0.232173 C 6.717733 7.173100 3.770474 0.085970 C 4.431344 9.328943 5.847195 -0.252733 C 3.800526 2.279742 0.982523 0.663632 C 3.348454 3.594375 1.585460 -0.337215 C 4.230037 4.789022 1.305706 -0.127367 C 3.591410 6.104960 1.804018 -0.340246 C 2.261226 6.385363 1.156241 0.664084 C 6.442673 2.659264 25.476783 0.112870 C 7.317314 3.144426 24.522462 -0.203235 C 7.688690 2.335822 23.477333 0.180607 C 7.161996 1.048577 23.439825 -0.232174 C 6.297767 0.652100 24.430526 0.085970 C 8.584156 2.807943 22.353805 -0.252733 C 3.800526 4.241258 13.117977 0.663632 C 3.348454 2.926625 12.515040 -0.337216 C 4.230037 1.731978 12.794794 -0.127368 C 3.591410 0.416040 12.296482 -0.340248 C 2.261226 0.135637 12.944259 0.664081 C 6.442673 3.861736 16.824717 0.112876 C 7.317314 3.376574 17.779038 -0.203234 C 7.688690 4.185178 18.824167 0.180602 C 7.161996 5.472423 18.861675 -0.232181 C 6.297767 5.868900 17.870974 0.085970 C 8.584156 3.713057 19.947695 -0.252732 C 8.139026 2.279742 13.117977 0.663632 C 7.686954 3.594375 12.515040 -0.337216 C 8.568537 4.789022 12.794794 -0.127368 C 7.929910 6.104960 12.296482 -0.340248 C 6.599726 6.385363 12.944259 0.664082 C 2.104172 2.659264 16.824717 0.112876 C 2.978814 3.144426 17.779038 -0.203233 C 3.350190 2.335822 18.824167 0.180602 C 2.823496 1.048577 18.861675 -0.232180 C 1.959267 0.652100 17.870974 0.085970 C 4.245656 2.807943 19.947695 -0.252732 C 8.139026 4.241258 0.982523 0.663634 C 7.686954 2.926625 1.585460 -0.337215 C 8.568537 1.731978 1.305706 -0.127368 C 7.929910 0.416040 1.804018 -0.340246 C 6.599726 0.135637 1.156241 0.664081 C 2.104172 3.861736 25.476783 0.112871 C 2.978814 3.376574 24.522462 -0.203234 C 3.350190 4.185178 23.477333 0.180608 C 2.823496 5.472423 23.439825 -0.232174 C 1.959267 5.868900 24.430526 0.085970 C 4.245656 3.713057 22.353805 -0.252733 C 4.876474 10.762258 27.218477 0.663632 C 5.328546 9.447625 26.615540 -0.337215 C 4.446962 8.252978 26.895294 -0.127367 C 5.085590 6.937040 26.396982 -0.340246 C 6.415774 6.656637 27.044759 0.664084 C 2.234328 10.382736 2.724217 0.112870 C 1.359686 9.897574 3.678538 -0.203235 C 0.988310 10.706178 4.723668 0.180607 C 1.515004 11.993423 4.761175 -0.232174 C 2.379233 12.389900 3.770474 0.085969 C 0.092844 10.234057 5.847195 -0.252733 C 4.876474 8.800742 15.083023 0.663632 C 5.328546 10.115375 15.685960 -0.337216 C 4.446962 11.310022 15.406206 -0.127368 C 5.085590 12.625960 15.904518 -0.340248 C 6.415774 12.906363 15.256741 0.664081 C 2.234328 9.180264 11.376283 0.112877 C 1.359686 9.665426 10.421962 -0.203233 C 0.988310 8.856822 9.376833 0.180602 C 1.515004 7.569577 9.339325 -0.232180 C 2.379233 7.173100 10.330026 0.085970 C 0.092844 9.328943 8.253305 -0.252732 C 5.253923 9.781500 7.050250 -0.154436 C 7.761576 3.260500 21.150750 -0.154436 C 3.423077 3.260500 21.150750 -0.154436 C 0.915423 9.781500 7.050250 -0.154436 N 7.096051 11.611293 11.351749 -0.242332 N 7.096051 7.951707 2.748751 -0.242347 N 5.919449 1.430707 25.452249 -0.242343 N 5.919449 5.090293 16.849251 -0.242333 N 1.580949 1.430707 16.849251 -0.242333 N 1.580949 5.090293 25.452249 -0.242348 N 2.757551 11.611293 2.748751 -0.242341 N 2.757551 7.951707 11.351749 -0.242335 O 0.050327 10.755607 13.938626 -0.530614 O 0.736677 11.790098 15.785228 -0.562752 O 2.236063 7.046853 14.079067 -0.542856 O 2.949312 6.051488 15.929899 -0.555696 O 0.050327 8.807393 0.161874 -0.530625 O 0.736677 7.772902 26.516272 -0.562756 O 2.236063 12.516147 0.021433 -0.542855 O 2.949312 0.469512 26.371601 -0.555693 O 4.288173 2.286393 28.039126 -0.530619 O 3.601823 1.251902 1.684728 -0.562746 O 2.102437 5.995147 -0.021433 -0.542864 O 1.389188 6.990512 1.829399 -0.555699 O 4.288173 4.234607 14.262374 -0.530615 O 3.601823 5.269098 12.415772 -0.562756 O 2.102437 0.525853 14.121933 -0.542853 O 1.389188 12.572488 12.271101 -0.555694 O 8.626673 2.286393 14.262374 -0.530616 O 7.940323 1.251902 12.415772 -0.562750 O 6.440937 5.995147 14.121933 -0.542854 O 5.727688 6.990512 12.271101 -0.555699 O 8.626673 4.234607 28.039126 -0.530624 O 7.940323 5.269098 1.684728 -0.562756 O 6.440937 0.525853 -0.021433 -0.542857 O 5.727688 12.572488 1.829399 -0.555691 O 4.388827 10.755607 0.161874 -0.530616 O 5.075177 11.790098 26.516272 -0.562748 O 6.574563 7.046853 0.021433 -0.542864 O 7.287812 6.051488 26.371601 -0.555699 O 4.388827 8.807393 13.938626 -0.530619 O 5.075177 7.772902 15.785228 -0.562753 O 6.574563 12.516147 14.079067 -0.542851 O 7.287812 0.469512 15.929899 -0.555696 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 8.236729 12.434764 13.007147 0.777562 64.427603 0.12041078E+04 0.34006835E+05 13.745778 11.913455 1.314378 2.320815 0.994659 42.467472 106.016558 0.490641 0.442019 -1.125909 -0.029277 -0.033921 -0.070294 0.083361 -0.057520 -0.109603 -0.135110 0.004561 -0.345978 -0.240724 0.110598 0.130126 15.763101 18.878779 0.280808 0.030321 16.377380 0.621036 12.033144 0.741047 2 Cu 8.236729 7.128236 1.093353 0.777606 64.425877 0.12040687E+04 0.34005330E+05 13.745241 11.913006 1.314612 2.320895 0.994661 42.466864 106.013152 0.490668 0.442000 -1.125926 -0.029280 0.033923 0.070299 0.083366 0.057523 0.109609 -0.135115 0.004561 -0.345984 -0.240734 0.110602 0.130131 15.762459 18.877999 -0.280767 -0.030283 16.376714 0.620962 12.032664 0.741076 3 Cu 4.778771 0.607236 27.107647 0.777560 64.427534 0.12041069E+04 0.34006783E+05 13.745716 11.913405 1.314402 2.320823 0.994660 42.467475 106.016319 0.490645 0.442016 -1.125912 0.029277 0.033921 -0.070296 0.083363 -0.057521 0.109605 0.135111 0.004558 -0.345969 -0.240724 0.110597 0.130128 15.763021 18.878670 0.280816 -0.030333 16.377287 -0.621048 12.033107 0.741045 4 Cu 4.778771 5.913764 15.193853 0.777577 64.427052 0.12040951E+04 0.34006355E+05 13.745627 11.913328 1.314443 2.320837 0.994660 42.467264 106.015527 0.490648 0.442015 -1.125913 0.029278 -0.033921 0.070295 0.083362 0.057520 -0.109604 0.135111 0.004561 -0.345981 -0.240726 0.110599 0.130127 15.762922 18.878566 -0.280792 0.030304 16.377197 -0.621008 12.033003 0.741055 5 Cu 0.440271 0.607236 15.193853 0.777572 64.427224 0.12040990E+04 0.34006501E+05 13.745671 11.913364 1.314420 2.320830 0.994660 42.467335 106.015847 0.490646 0.442016 -1.125912 0.029277 0.033921 0.070294 0.083361 -0.057520 -0.109604 -0.135110 0.004561 -0.345978 -0.240725 0.110598 0.130126 15.762974 18.878621 0.280802 0.030316 16.377251 0.621024 12.033051 0.741051 6 Cu 0.440271 5.913764 27.107647 0.777606 64.425908 0.12040695E+04 0.34005359E+05 13.745243 11.913008 1.314614 2.320895 0.994661 42.466881 106.013194 0.490668 0.442000 -1.125926 0.029280 -0.033923 -0.070299 0.083367 0.057523 0.109609 -0.135115 0.004560 -0.345986 -0.240734 0.110602 0.130132 15.762461 18.878001 -0.280767 -0.030283 16.376716 0.620963 12.032666 0.741075 7 Cu 3.898229 12.434764 1.093353 0.777546 64.428038 0.12041187E+04 0.34007231E+05 13.745856 11.913523 1.314350 2.320805 0.994659 42.467660 106.017263 0.490639 0.442020 -1.125908 -0.029278 -0.033922 0.070297 0.083364 -0.057520 0.109605 0.135110 0.004557 -0.345969 -0.240724 0.110596 0.130128 15.763186 18.878874 0.280824 -0.030338 16.377457 -0.621063 12.033227 0.741040 8 Cu 3.898229 7.128236 13.007147 0.777592 64.426471 0.12040816E+04 0.34005844E+05 13.745465 11.913191 1.314504 2.320859 0.994660 42.467052 106.014439 0.490656 0.442009 -1.125918 -0.029278 0.033921 -0.070294 0.083361 0.057521 -0.109605 0.135111 0.004562 -0.345983 -0.240727 0.110599 0.130127 15.762730 18.878328 -0.280784 0.030297 16.376999 -0.620991 12.032863 0.741061 9 H 1.055123 9.559786 16.647050 0.127225 1.072977 0.85289923E+01 0.83394442E+02 1.616080 1.614118 -0.796188 2.491910 0.999482 3.218658 8.422915 0.546843 1.145524 -0.743588 -0.005942 -0.000978 0.021404 0.022235 0.000885 -0.003222 -0.000014 -0.004272 0.013975 -0.005618 -0.000077 0.005695 1.593832 1.374399 0.032407 0.014779 1.542710 0.080139 1.864386 0.000842 10 H 1.881174 9.251995 15.355445 0.143129 0.879208 0.65409203E+01 0.61873749E+02 1.595674 1.554727 -0.970418 2.426045 0.996551 3.536327 10.146854 0.467238 1.385801 -0.685828 0.020824 -0.013575 -0.012245 0.027710 -0.000228 -0.001706 -0.003982 0.010209 -0.007413 -0.007333 0.000645 0.006688 1.625892 2.047456 -0.146270 -0.232618 1.535854 0.060719 1.294367 -0.000067 11 H 7.929043 8.378181 15.843322 0.099642 1.027508 0.77630218E+01 0.75446878E+02 1.668772 1.615516 -0.663442 2.549465 0.999181 3.491267 9.643652 0.499888 1.260733 -0.713411 -0.026056 0.004735 0.016445 0.031173 -0.001439 -0.005020 0.002668 0.004170 -0.009488 -0.006351 -0.000824 0.007174 1.699884 2.196775 -0.103316 -0.296129 1.492330 0.001630 1.410546 0.000362 12 H 8.626673 8.189072 14.450192 0.102109 0.945615 0.75340001E+01 0.73646989E+02 1.651891 1.650183 -1.075773 2.355534 0.994627 3.771952 10.912702 0.462282 1.355407 -0.691366 0.000607 -0.002154 -0.031058 0.031138 0.003249 0.005929 0.001432 -0.003798 0.022967 -0.008935 -0.001487 0.010422 1.645241 1.478951 0.014890 0.132559 1.554799 0.089249 1.901973 0.000231 13 H 0.142303 6.201471 15.719237 0.148805 0.888219 0.65289908E+01 0.61697823E+02 1.604950 1.552266 -0.956577 2.436005 0.996810 3.495997 10.007508 0.468344 1.383940 -0.686446 -0.021237 -0.014499 -0.007921 0.026907 0.003570 0.001417 0.000900 -0.006080 -0.022390 -0.007709 -0.000837 0.008546 1.642792 1.718658 0.400351 0.058196 1.848763 0.058185 1.360956 -0.000068 14 H 0.866832 6.987904 16.867018 0.127726 1.164502 0.94532464E+01 0.95657288E+02 1.764151 1.745080 -0.914644 2.435972 0.998486 3.426519 9.381307 0.501058 1.208039 -0.727505 0.004128 0.008609 0.018871 0.021149 -0.004833 0.003637 0.004302 -0.001666 0.012851 -0.009325 0.002580 0.006745 1.754486 1.526465 -0.000634 0.005894 1.577807 -0.111796 2.159185 0.000882 15 H 6.810577 9.820626 12.078488 0.096579 0.976819 0.69391127E+01 0.66411140E+02 1.684648 1.584573 -1.002817 2.404832 0.997111 3.607138 10.305689 0.471647 1.356912 -0.691591 0.007778 -0.029054 0.037350 0.047955 0.001271 0.008183 -0.009549 -0.016339 0.013295 -0.015387 -0.000285 0.015672 1.729172 1.481120 -0.110616 0.219343 1.729438 -0.415605 1.976957 -0.000058 16 H 5.365857 9.031585 10.487952 0.131511 1.079062 0.81061673E+01 0.80463570E+02 1.782488 1.701042 -1.327778 2.260270 0.994180 3.637936 10.503267 0.460974 1.338585 -0.695596 -0.011823 -0.032029 0.003080 0.034280 0.006082 0.008395 0.002855 -0.016264 0.011503 -0.014922 0.002383 0.012539 1.805978 1.676924 0.358664 -0.001401 2.144581 -0.196253 1.596427 -0.000014 17 H 5.623564 12.576401 8.652067 0.126959 1.050686 0.76276005E+01 0.72230052E+02 1.558431 1.503258 -0.860099 2.474238 0.999402 3.083006 7.834054 0.582191 1.110990 -0.752381 -0.008901 0.020755 -0.023568 0.032641 0.007082 0.012420 -0.005545 -0.017831 0.005972 -0.020547 0.009285 0.011262 1.558014 1.335152 -0.084925 0.176793 1.541507 -0.237789 1.797383 -0.000005 18 H 7.061343 0.211280 10.287725 0.093062 1.250210 0.90461103E+01 0.90072810E+02 1.803637 1.672960 -1.015517 2.387918 0.998013 3.399635 9.079677 0.530193 1.160220 -0.738664 0.014805 0.042528 -0.001735 0.045065 0.004872 0.007211 -0.013472 -0.012890 -0.008499 -0.017875 0.000867 0.017008 1.852368 1.611191 0.396991 0.082371 2.391995 0.191006 1.553919 -0.000011 19 H 3.882957 9.497184 8.564644 0.111177 1.036388 0.80774264E+01 0.80198990E+02 1.746896 1.700196 -1.110362 2.340810 0.994153 3.772935 10.935302 0.459678 1.342012 -0.694355 -0.007187 -0.023464 0.008176 0.025866 0.000276 -0.000901 -0.003476 -0.008392 0.005279 -0.005197 -0.000957 0.006154 1.770709 1.914571 0.388806 -0.207115 1.648185 -0.191722 1.749370 -0.000011 20 H 3.840440 10.956584 7.986523 0.115069 1.136208 0.91234255E+01 0.91876630E+02 1.762789 1.735438 -0.725475 2.521684 0.999274 3.471429 9.608187 0.491324 1.237916 -0.720141 -0.009162 0.019758 -0.009254 0.023664 -0.005546 -0.001492 -0.000171 -0.008636 -0.002769 -0.006903 -0.000617 0.007520 1.767387 1.932064 -0.280229 0.211123 1.670492 -0.064185 1.699606 -0.000016 21 H 5.826605 9.049844 7.326620 0.096718 1.126158 0.92609180E+01 0.93945420E+02 1.769321 1.761971 -0.856579 2.456982 0.997641 3.616685 10.164721 0.480297 1.257114 -0.714820 0.007707 -0.024092 0.010598 0.027425 -0.002716 0.001316 -0.004793 -0.009244 -0.000094 -0.005346 -0.002986 0.008331 1.763215 1.876186 -0.297645 0.168602 1.646308 -0.074116 1.767152 -0.000009 22 H 1.055123 10.003214 25.654450 0.127228 1.072962 0.85288309E+01 0.83392471E+02 1.616065 1.614104 -0.796169 2.491921 0.999482 3.218628 8.422817 0.546845 1.145525 -0.743588 -0.005942 0.000978 -0.021405 0.022236 -0.000885 0.003222 -0.000014 -0.004272 0.013974 -0.005618 -0.000076 0.005695 1.593817 1.374388 -0.032407 -0.014779 1.542695 0.080138 1.864369 0.000842 23 H 1.881174 10.311005 26.946056 0.143129 0.879209 0.65409279E+01 0.61873813E+02 1.595673 1.554726 -0.970410 2.426049 0.996551 3.536322 10.146825 0.467239 1.385797 -0.685829 0.020824 0.013575 0.012245 0.027710 0.000228 0.001706 -0.003982 0.010209 -0.007413 -0.007333 0.000645 0.006688 1.625891 2.047454 0.146269 0.232618 1.535852 0.060719 1.294366 -0.000068 24 H 7.929043 11.184819 26.458178 0.099643 1.027505 0.77629877E+01 0.75446448E+02 1.668767 1.615512 -0.663438 2.549467 0.999181 3.491256 9.643609 0.499889 1.260732 -0.713411 -0.026056 -0.004735 -0.016446 0.031173 0.001439 0.005021 0.002668 0.004170 -0.009487 -0.006351 -0.000824 0.007174 1.699879 2.196767 0.103316 0.296128 1.492325 0.001630 1.410543 0.000362 25 H 8.626673 11.373928 27.851308 0.102108 0.945615 0.75339932E+01 0.73646878E+02 1.651888 1.650180 -1.075760 2.355540 0.994627 3.771946 10.912668 0.462283 1.355404 -0.691366 0.000607 0.002154 0.031058 0.031138 -0.003249 -0.005929 0.001432 -0.003798 0.022968 -0.008935 -0.001487 0.010422 1.645238 1.478949 -0.014890 -0.132559 1.554796 0.089249 1.901970 0.000231 26 H 0.142303 0.319529 26.582263 0.148805 0.888218 0.65289828E+01 0.61697719E+02 1.604948 1.552264 -0.956571 2.436007 0.996810 3.495992 10.007486 0.468345 1.383939 -0.686447 -0.021237 0.014499 0.007920 0.026907 -0.003571 -0.001417 0.000900 -0.006080 -0.022390 -0.007709 -0.000837 0.008546 1.642790 1.718656 -0.400351 -0.058196 1.848760 0.058185 1.360954 -0.000069 27 H 0.866832 12.575096 25.434482 0.127729 1.164491 0.94531216E+01 0.95655716E+02 1.764140 1.745069 -0.914633 2.435980 0.998486 3.426495 9.381228 0.501059 1.208040 -0.727505 0.004128 -0.008609 -0.018871 0.021149 0.004833 -0.003637 0.004302 -0.001666 0.012850 -0.009325 0.002580 0.006745 1.754475 1.526456 0.000634 -0.005894 1.577797 -0.111794 2.159172 0.000882 28 H 6.810577 9.742374 2.022012 0.096578 0.976818 0.69391091E+01 0.66411076E+02 1.684645 1.584571 -1.002807 2.404836 0.997111 3.607134 10.305664 0.471649 1.356909 -0.691592 0.007778 0.029054 -0.037350 0.047955 -0.001271 -0.008183 -0.009549 -0.016339 0.013295 -0.015387 -0.000285 0.015672 1.729169 1.481119 0.110616 -0.219342 1.729435 -0.415604 1.976954 -0.000058 29 H 5.365857 10.531415 3.612548 0.131512 1.079054 0.81060913E+01 0.80462607E+02 1.782478 1.701033 -1.327762 2.260278 0.994181 3.637918 10.503193 0.460976 1.338584 -0.695596 -0.011823 0.032029 -0.003079 0.034280 -0.006082 -0.008395 0.002855 -0.016264 0.011502 -0.014922 0.002383 0.012539 1.805967 1.676915 -0.358661 0.001401 2.144567 -0.196251 1.596419 -0.000014 30 H 5.623564 6.986599 5.448433 0.126961 1.050686 0.76276088E+01 0.72230169E+02 1.558434 1.503260 -0.860103 2.474237 0.999402 3.083003 7.834055 0.582190 1.110993 -0.752380 -0.008900 -0.020755 0.023569 0.032641 -0.007082 -0.012420 -0.005545 -0.017831 0.005973 -0.020547 0.009285 0.011262 1.558017 1.335154 0.084926 -0.176794 1.541510 -0.237791 1.797387 -0.000005 31 H 7.061343 6.309720 3.812775 0.093064 1.250199 0.90460099E+01 0.90071570E+02 1.803628 1.672952 -1.015501 2.387927 0.998013 3.399617 9.079620 0.530194 1.160222 -0.738663 0.014805 -0.042529 0.001735 0.045065 -0.004872 -0.007211 -0.013471 -0.012891 -0.008499 -0.017875 0.000867 0.017008 1.852358 1.611183 -0.396987 -0.082370 2.391981 0.191004 1.553911 -0.000011 32 H 3.882957 10.065816 5.535856 0.111176 1.036390 0.80774430E+01 0.80199183E+02 1.746897 1.700197 -1.110357 2.340811 0.994153 3.772937 10.935304 0.459678 1.342010 -0.694355 -0.007188 0.023464 -0.008175 0.025866 -0.000277 0.000901 -0.003476 -0.008392 0.005279 -0.005197 -0.000957 0.006154 1.770710 1.914572 -0.388806 0.207115 1.648186 -0.191722 1.749371 -0.000011 33 H 3.840440 8.606416 6.113977 0.115070 1.136209 0.91234272E+01 0.91876656E+02 1.762790 1.735438 -0.725479 2.521682 0.999274 3.471429 9.608189 0.491323 1.237917 -0.720141 -0.009162 -0.019758 0.009255 0.023664 0.005546 0.001492 -0.000171 -0.008635 -0.002769 -0.006903 -0.000617 0.007520 1.767388 1.932065 0.280229 -0.211124 1.670492 -0.064185 1.699607 -0.000016 34 H 5.826605 10.513156 6.773880 0.096717 1.126163 0.92609672E+01 0.93946024E+02 1.769324 1.761974 -0.856579 2.456980 0.997641 3.616694 10.164745 0.480297 1.257111 -0.714820 0.007707 0.024092 -0.010597 0.027425 0.002716 -0.001316 -0.004793 -0.009244 -0.000094 -0.005345 -0.002986 0.008331 1.763218 1.876189 0.297645 -0.168602 1.646311 -0.074116 1.767155 -0.000009 35 H 3.283377 3.482214 2.546550 0.127228 1.072965 0.85288624E+01 0.83392856E+02 1.616068 1.614106 -0.796174 2.491919 0.999482 3.218633 8.422834 0.546845 1.145525 -0.743588 0.005942 0.000978 0.021405 0.022236 0.000885 0.003222 0.000014 -0.004272 0.013975 -0.005618 -0.000077 0.005695 1.593820 1.374390 0.032407 -0.014779 1.542698 -0.080138 1.864373 0.000841 36 H 2.457326 3.790005 1.254945 0.143129 0.879206 0.65409040E+01 0.61873533E+02 1.595670 1.554723 -0.970407 2.426050 0.996551 3.536317 10.146808 0.467239 1.385798 -0.685829 -0.020824 0.013575 -0.012245 0.027710 -0.000228 0.001706 0.003982 0.010209 -0.007413 -0.007333 0.000645 0.006688 1.625888 2.047451 -0.146269 0.232617 1.535850 -0.060719 1.294364 -0.000068 37 H 5.086457 4.663819 1.742822 0.099643 1.027503 0.77629678E+01 0.75446201E+02 1.668765 1.615510 -0.663435 2.549469 0.999181 3.491251 9.643590 0.499889 1.260731 -0.713411 0.026056 -0.004735 0.016445 0.031173 -0.001439 0.005020 -0.002668 0.004170 -0.009488 -0.006351 -0.000824 0.007174 1.699876 2.196764 -0.103316 0.296128 1.492323 -0.001630 1.410541 0.000362 38 H 4.388827 4.852928 0.349692 0.102108 0.945614 0.75339835E+01 0.73646756E+02 1.651887 1.650179 -1.075757 2.355541 0.994627 3.771942 10.912653 0.462284 1.355404 -0.691366 -0.000607 0.002154 -0.031058 0.031138 0.003249 -0.005929 -0.001432 -0.003798 0.022968 -0.008935 -0.001487 0.010422 1.645237 1.478948 0.014890 -0.132559 1.554795 -0.089249 1.901969 0.000231 39 H 4.196197 6.840529 1.618737 0.148805 0.888217 0.65289685E+01 0.61697537E+02 1.604945 1.552261 -0.956566 2.436010 0.996810 3.495986 10.007458 0.468346 1.383937 -0.686447 0.021237 0.014499 -0.007920 0.026907 0.003571 -0.001417 -0.000900 -0.006079 -0.022390 -0.007709 -0.000837 0.008546 1.642787 1.718652 0.400350 -0.058196 1.848757 -0.058184 1.360952 -0.000069 40 H 3.471668 6.054096 2.766518 0.127729 1.164487 0.94530775E+01 0.95655144E+02 1.764135 1.745065 -0.914629 2.435982 0.998487 3.426488 9.381198 0.501060 1.208039 -0.727505 -0.004128 -0.008609 0.018871 0.021149 -0.004833 -0.003638 -0.004302 -0.001666 0.012851 -0.009325 0.002580 0.006745 1.754470 1.526452 -0.000634 -0.005894 1.577792 0.111794 2.159165 0.000882 41 H 6.204923 3.221374 26.178988 0.096578 0.976817 0.69390955E+01 0.66410909E+02 1.684644 1.584569 -1.002803 2.404838 0.997111 3.607129 10.305645 0.471649 1.356909 -0.691592 -0.007778 0.029054 0.037350 0.047955 0.001271 -0.008183 0.009549 -0.016339 0.013295 -0.015387 -0.000285 0.015672 1.729167 1.481117 -0.110616 -0.219342 1.729433 0.415603 1.976952 -0.000058 42 H 7.649643 4.010415 24.588452 0.131512 1.079054 0.81060888E+01 0.80462577E+02 1.782478 1.701033 -1.327761 2.260278 0.994180 3.637918 10.503193 0.460976 1.338584 -0.695596 0.011823 0.032029 0.003079 0.034281 0.006082 -0.008395 -0.002855 -0.016265 0.011502 -0.014922 0.002383 0.012539 1.805967 1.676915 0.358661 0.001401 2.144567 0.196251 1.596419 -0.000014 43 H 7.391936 0.465599 22.752567 0.126961 1.050684 0.76275884E+01 0.72229920E+02 1.558431 1.503258 -0.860100 2.474239 0.999402 3.083000 7.834042 0.582191 1.110992 -0.752380 0.008900 -0.020755 -0.023569 0.032641 0.007082 -0.012420 0.005545 -0.017831 0.005973 -0.020547 0.009285 0.011262 1.558014 1.335152 -0.084925 -0.176793 1.541507 0.237790 1.797383 -0.000005 44 H 5.954157 12.830720 24.388225 0.093063 1.250200 0.90460181E+01 0.90071657E+02 1.803628 1.672951 -1.015502 2.387927 0.998013 3.399618 9.079618 0.530194 1.160220 -0.738664 -0.014805 -0.042529 -0.001735 0.045065 0.004872 -0.007211 0.013471 -0.012891 -0.008499 -0.017875 0.000867 0.017008 1.852358 1.611182 0.396987 -0.082370 2.391980 -0.191004 1.553911 -0.000011 45 H 0.455542 3.544816 22.665144 0.111176 1.036389 0.80774352E+01 0.80199087E+02 1.746896 1.700196 -1.110357 2.340811 0.994153 3.772936 10.935300 0.459679 1.342010 -0.694355 0.007188 0.023464 0.008175 0.025866 0.000277 0.000901 0.003476 -0.008392 0.005279 -0.005197 -0.000957 0.006154 1.770709 1.914570 0.388806 0.207115 1.648185 0.191722 1.749371 -0.000011 46 H 0.498060 2.085416 22.087023 0.115070 1.136207 0.91234113E+01 0.91876462E+02 1.762789 1.735437 -0.725478 2.521683 0.999274 3.471426 9.608181 0.491323 1.237918 -0.720141 0.009162 -0.019758 -0.009255 0.023664 -0.005546 0.001492 0.000172 -0.008636 -0.002769 -0.006903 -0.000617 0.007520 1.767387 1.932063 -0.280229 -0.211124 1.670491 0.064185 1.699606 -0.000016 47 H 7.188894 3.992156 21.427120 0.096717 1.126163 0.92609670E+01 0.93946021E+02 1.769324 1.761974 -0.856580 2.456980 0.997641 3.616694 10.164745 0.480297 1.257111 -0.714820 -0.007707 0.024092 0.010597 0.027425 -0.002716 -0.001316 0.004793 -0.009244 -0.000094 -0.005346 -0.002986 0.008331 1.763218 1.876190 -0.297645 -0.168602 1.646311 0.074116 1.767155 -0.000009 48 H 3.283377 3.038786 11.553950 0.127225 1.072974 0.85289616E+01 0.83394052E+02 1.616076 1.614114 -0.796185 2.491911 0.999482 3.218654 8.422895 0.546844 1.145522 -0.743588 0.005942 -0.000978 -0.021404 0.022235 -0.000885 -0.003222 0.000014 -0.004272 0.013975 -0.005618 -0.000077 0.005695 1.593827 1.374396 -0.032407 0.014780 1.542706 -0.080139 1.864381 0.000842 49 H 2.457326 2.730995 12.845556 0.143129 0.879209 0.65409316E+01 0.61873880E+02 1.595675 1.554728 -0.970419 2.426045 0.996551 3.536329 10.146860 0.467238 1.385800 -0.685828 -0.020824 -0.013575 0.012245 0.027710 0.000228 -0.001706 0.003982 0.010209 -0.007413 -0.007333 0.000645 0.006688 1.625893 2.047457 0.146270 -0.232618 1.535855 -0.060719 1.294368 -0.000067 50 H 5.086457 1.857181 12.357678 0.099642 1.027508 0.77630226E+01 0.75446888E+02 1.668772 1.615517 -0.663442 2.549465 0.999181 3.491267 9.643653 0.499888 1.260733 -0.713411 0.026056 0.004735 -0.016445 0.031173 0.001439 -0.005020 -0.002668 0.004170 -0.009488 -0.006351 -0.000824 0.007174 1.699884 2.196775 0.103316 -0.296130 1.492330 -0.001630 1.410547 0.000362 51 H 4.388827 1.668072 13.750808 0.102109 0.945615 0.75339980E+01 0.73646966E+02 1.651891 1.650183 -1.075774 2.355534 0.994627 3.771952 10.912703 0.462282 1.355407 -0.691366 -0.000607 -0.002154 0.031058 0.031138 -0.003249 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0.80463593E+02 1.782488 1.701042 -1.327779 2.260269 0.994180 3.637936 10.503265 0.460974 1.338585 -0.695596 0.011823 0.032029 -0.003080 0.034280 0.006082 0.008395 0.002855 -0.016264 0.011503 -0.014922 0.002383 0.012539 1.805977 1.676924 0.358664 -0.001401 2.144581 -0.196254 1.596427 -0.000014 69 H 3.053436 0.465599 19.548933 0.126959 1.050686 0.76276025E+01 0.72230077E+02 1.558432 1.503258 -0.860099 2.474238 0.999402 3.083006 7.834055 0.582191 1.110991 -0.752381 0.008901 -0.020755 0.023568 0.032641 0.007082 0.012420 -0.005544 -0.017831 0.005973 -0.020547 0.009285 0.011262 1.558014 1.335153 -0.084925 0.176793 1.541507 -0.237789 1.797383 -0.000005 70 H 1.615657 12.830720 17.913275 0.093062 1.250210 0.90461118E+01 0.90072836E+02 1.803638 1.672960 -1.015518 2.387918 0.998013 3.399635 9.079680 0.530192 1.160221 -0.738664 -0.014805 -0.042528 0.001735 0.045065 0.004872 0.007211 -0.013472 -0.012890 -0.008499 -0.017875 0.000866 0.017008 1.852369 1.611191 0.396991 0.082371 2.391997 0.191006 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1.764140 1.745069 -0.914633 2.435980 0.998486 3.426495 9.381227 0.501059 1.208040 -0.727505 -0.004128 0.008609 0.018871 0.021149 0.004833 -0.003637 0.004302 -0.001666 0.012851 -0.009325 0.002580 0.006745 1.754475 1.526456 0.000634 -0.005894 1.577797 -0.111794 2.159172 0.000881 80 H 1.866423 3.299626 26.178988 0.096578 0.976819 0.69391111E+01 0.66411100E+02 1.684646 1.584571 -1.002807 2.404836 0.997111 3.607135 10.305668 0.471648 1.356909 -0.691592 -0.007778 -0.029054 0.037350 0.047955 -0.001271 -0.008183 -0.009549 -0.016339 0.013295 -0.015387 -0.000285 0.015672 1.729170 1.481118 0.110616 -0.219342 1.729436 -0.415604 1.976955 -0.000058 81 H 3.311143 2.510585 24.588452 0.131511 1.079056 0.81061044E+01 0.80462767E+02 1.782479 1.701035 -1.327763 2.260277 0.994180 3.637921 10.503203 0.460975 1.338584 -0.695596 0.011823 -0.032029 0.003079 0.034280 -0.006082 -0.008395 0.002855 -0.016264 0.011502 -0.014922 0.002383 0.012539 1.805969 1.676916 -0.358661 0.001401 2.144569 -0.196252 1.596420 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0.93945399E+02 1.769320 1.761970 -0.856577 2.456982 0.997641 3.616684 10.164714 0.480297 1.257113 -0.714820 0.007707 0.024092 0.010598 0.027425 0.002716 0.001316 0.004793 -0.009244 -0.000094 -0.005346 -0.002986 0.008331 1.763214 1.876186 0.297644 0.168602 1.646307 0.074116 1.767151 -0.000009 113 C 0.537974 10.762258 15.083023 0.663632 19.908523 0.23238662E+03 0.47378006E+04 6.912841 5.490881 -0.027425 2.066764 0.999675 21.440326 60.103040 0.617499 0.486524 -1.009275 -0.008919 0.024597 -0.013860 0.029609 0.020417 -0.062649 0.001551 0.123044 -0.074278 -0.063606 -0.042726 0.106332 7.928717 5.064922 -0.833332 1.453645 12.435099 -0.043087 6.286128 -0.000873 114 C 0.990046 9.447625 15.685960 -0.337216 30.619106 0.46192910E+03 0.11036139E+05 8.557330 7.095332 -0.101511 1.951534 0.997935 30.508619 88.686642 0.627282 0.408697 -1.068194 -0.056083 -0.067352 -0.028965 0.092307 0.011944 -0.006591 0.004443 -0.015815 0.022771 -0.020359 0.009338 0.011021 9.933954 7.795299 -0.002301 0.185590 16.117431 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7.166311 0.469422 2.191815 0.998543 27.810647 73.298184 0.711421 0.357797 -1.139182 0.006241 -0.000942 0.025115 0.025896 -0.003929 -0.040303 -0.011965 -0.007293 -0.192691 -0.080662 0.037082 0.043581 9.452766 13.079699 -3.380089 -1.431170 8.422883 2.375976 6.855715 0.061320 241 O 4.388827 8.807393 13.938626 -0.530619 32.631700 0.56692528E+03 0.13792535E+05 8.032207 7.374147 0.430099 2.196804 0.997254 27.234226 71.709813 0.699937 0.359691 -1.139933 0.007206 -0.012078 0.005209 0.014998 0.008313 0.006645 0.039372 0.097339 0.067130 -0.075912 0.028699 0.047213 8.308482 7.078619 0.984651 2.246475 8.587491 1.291540 9.259335 0.054959 242 O 5.075177 7.772902 15.785228 -0.562753 37.499849 0.56549071E+03 0.13773058E+05 8.913434 7.352803 0.272187 2.122996 0.998103 28.123911 74.519626 0.701438 0.358519 -1.138864 -0.005583 -0.010712 -0.019215 0.022697 -0.018351 -0.038984 -0.049569 -0.024618 -0.153823 -0.091119 0.031071 0.060048 10.324162 6.636110 -0.709502 0.809662 17.277692 -3.441197 7.058683 0.060255 243 O 6.574563 12.516147 14.079067 -0.542851 35.383203 0.62326703E+03 0.15545207E+05 8.545871 7.781558 0.171685 2.106052 0.995997 27.841933 74.516729 0.674052 0.364326 -1.134937 -0.001574 0.010579 0.004799 0.011722 -0.039290 -0.028839 -0.013287 -0.065614 0.077098 -0.074134 0.035786 0.038348 9.005897 9.882528 -0.054536 -2.622188 6.803104 1.572751 10.332059 0.052230 244 O 7.287812 0.469512 15.929899 -0.555696 34.710942 0.53825373E+03 0.12951789E+05 8.436639 7.166308 0.469439 2.191819 0.998543 27.810715 73.298351 0.711424 0.357796 -1.139183 0.006242 0.000942 -0.025122 0.025903 0.003930 0.040302 -0.011964 -0.007290 -0.192701 -0.080665 0.037082 0.043582 9.452767 13.079715 3.380091 1.431163 8.422880 2.375970 6.855706 0.061320 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.985750 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 107688 The rms potential error without charges in kcal/mol is= 2.75136 The rms potential error with partial charges in kcal/mol is= 0.31932 The RRMSE value at monopole order= 0.11606 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.32386 The RRMSE value at monopole order with cloud penetration is= 0.11771 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22391 The RRMSE value at dipole order= 0.08138 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22175 The RRMSE value at dipole order with cloud penetration= 0.08060 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.